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Molecule
1,3,5-Triazine-2,4,6-Triaminocaproic Acid
CAS: 80584-91-4 · C21H36N6O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80584-91-4
- Molecular Formula
- C21H36N6O6
- Molecular Mass
- 468.56 g/mol
Identifiers
CAS Registry Number
80584-91-4
SMILES
O=C(O)CCCCCN=c1[nH]c(=NCCCCCC(=O)O)[nH]c(=NCCCCCC(=O)O)[nH]1
InChI Key
BKKWPPMEXIXECW-UHFFFAOYSA-N
InChI
InChI=1S/C21H36N6O6/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27)
Names and Synonyms
- 1,3,5-Triazine-2,4,6-Triaminocaproic Acid Synonym
- Hexanoic acid, 6,6′,6′′-(1,3,5-triazine-2,4,6-triyltriimino)tris- Synonym
- Hexanoic acid, 6,6′,6′′-(s-triazine-2,4,6-triyltriimino)tri- Synonym
- 6,6′,6′′-(1,3,5-Triazine-2,4,6-triyltriimino)tris[hexanoic acid] Synonym
- 6,6′,6′′-(1,3,5-Triazine-2,4,6-triyltriimino)trihexanoic acid Synonym
- Irgacor L 190 Synonym
- Irgacor 190 Synonym
- 6,6′,6′′-(1,3,5-Triazine-2,4,6-triyltriimino)tris(hexanoic acid) Synonym
- Belcor 590 Synonym
- Irgacor L 190 Plus Synonym
- 1,3,5-Triazine-2,4,6-triaminocaproic acid Synonym
- L 190 Synonym
- Belcor 593 Synonym
- L 190 Plus Synonym
- Irgacor L 190P Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.56 g/mol | CAS Common Chemistry |
| 468.5550000000003 g/mol | RDKit | |
| 468.555 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCNC=1N=C(N=C(N1)NCCCCCC(=O)O)NCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C21H36N6O6/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=BKKWPPMEXIXECW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-188 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 1,3,5-Triazine-2,4,6-triaminocaproic acid | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 196.34999999999997 Ų | RDKit |
| 196.35 Ų | RDKit | |
| 184.98 Ų | chempirical lib | |
| LogP | 1.308000000000001 | RDKit |
| 1.308 | RDKit | |
| Molar Refractivity | 119.09550000000009 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 468.269632872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 468.56 g/mol. Edit any field — others recompute live.
